isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate

C17H14ClNO3S — CID 166193736

IUPACisoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate
SMILESO=S(=O)(CCc1cccc(Cl)c1)Oc1ccc2ccncc2c1
InChIInChI=1S/C17H14ClNO3S/c18-16-3-1-2-13(10-16)7-9-23(20,21)22-17-5-4-14-6-8-19-12-15(14)11-17/h1-6,8,10-12H,7,9H2
InChIKeyVWJQHHXQCMREAJ-UHFFFAOYSA-N
MW347.82 g/mol
LogP3.84
Rot. Bonds5

About isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate

isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate (PubChem CID 166193736) has the molecular formula C17H14ClNO3S and a molecular weight of 347.82 g/mol. Its IUPAC name is isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate.

Molecular Properties

Compound Nameisoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate
PubChem CID166193736
Molecular FormulaC17H14ClNO3S
Molecular Weight347.82 g/mol
Exact Mass347.04
IUPAC Nameisoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate
SMILESO=S(=O)(CCc1cccc(Cl)c1)Oc1ccc2ccncc2c1
InChIInChI=1S/C17H14ClNO3S/c18-16-3-1-2-13(10-16)7-9-23(20,21)22-17-5-4-14-6-8-19-12-15(14)11-17/h1-6,8,10-12H,7,9H2
InChIKeyVWJQHHXQCMREAJ-UHFFFAOYSA-N
XLogP3.84
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

naphthalen-2-yl 2-phenylethanesulfonate
CID 3594047
(3-iodophenyl) 2-phenylethanesulfonate
CID 47315670
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998
4-[3-(3-chlorophenyl)propyl]pyridine
CID 19783328
1-[(3-chlorophenyl)methylamino]-3-isoquinolin-6-ylpropan-2-one
CID 58367625
1-chloro-3-[2-(4-methoxyphenyl)ethyl]benzene
CID 131860634
(3-chlorophenyl)methyl 4-chloropyridine-3-carboxylate
CID 115885965
6-phenoxyisoquinoline
CID 170278308
3-chloro-5-[2-(3-chlorophenyl)ethyl]pyridine
CID 70026802
[3-[[[(2S)-butan-2-yl]-[(3-chlorophenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 7361466
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802

Frequently Asked Questions

What is the IUPAC name of isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate?
The IUPAC name of isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate (CID 166193736) is isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate.
What is the SMILES notation for isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate?
The canonical SMILES for isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate is O=S(=O)(CCc1cccc(Cl)c1)Oc1ccc2ccncc2c1.
What is the InChIKey of isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate?
The InChIKey is VWJQHHXQCMREAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3S/c18-16-3-1-2-13(10-16)7-9-23(20,21)22-17-5-4-14-6-8-19-12-15(14)11-17/h1-6,8,10-12H,7,9H2.
What are the key properties of isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate?
isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate has a molecular weight of 347.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-7-yl 2-(3-chlorophenyl)ethanesulfonate is sourced from PubChem (CID 166193736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).